5-(morpholin-4-ylmethyl)-8-{[5-(trifluoromethyl)pyridin-2-yl]oxy}quinoline

• ChemBase编号: 395657
• 分子式: C20H18F3N3O2
• 平均质量: 389.3710296
• 单一同位素质量: 389.13511149
• SMILES: C(c1cnc(Oc2c3c(c(CN4CCOCC4)cc2)cccn3)cc1)(F)(F)F
• Canonical SMILES: FC(c1ccc(nc1)Oc1ccc(c2c1nccc2)CN1CCOCC1)(F)F
• InChI: InChI=1S/C20H18F3N3O2/c21-20(22,23)15-4-6-18(25-12-15)28-17-5-3-14(13-26-8-10-27-11-9-26)16-2-1-7-24-19(16)17/h1-7,12H,8-11,13H2
• InChIKey: QHYRJXQMDBZDNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(morpholin-4-ylmethyl)-8-{[5-(trifluoromethyl)pyridin-2-yl]oxy}quinoline
• IUPAC传统名: 5-(morpholin-4-ylmethyl)-8-{[5-(trifluoromethyl)pyridin-2-yl]oxy}quinoline
• 别名: 5-(morpholin-4-ylmethyl)-8-{[5-(trifluoromethyl)pyridin-2-yl]oxy}quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2233117
• LogD (pH = 7.4): 3.4963412
• Log P: 3.6087174
• 摩尔折射率: 97.9676 cm^3
• 极化性: 38.03992 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.67
• LOG S: -2.46
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 4